QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: benhuzhou on May 28, 2009, 09:53

Title: How to set up bilayer graphene model?
Post by: benhuzhou on May 28, 2009, 09:53

Hello, everyone!
    I want to set up bialyer graphene model, how to set up the model? my electrodes and the central region are the same materials (bilayer graphen)?
    Thank you very much!

Title: Re: How to set up bilayer graphene model?
Post by: Anders Blom on May 28, 2009, 10:28

You can use graphite for this, by just changing the c lattice constant while keeping the layer separation fixed. Are you considering ribbons or infinite graphene? Or rather, where do you take the graphene model from, from the Crystal Cupboard or the graphene tutorial scripts?

Title: Re: How to set up bilayer graphene model?
Post by: benhuzhou on May 28, 2009, 11:40

To Anders Blom:
    Thank you very much for your answer, I will try according to your said. I consider ribbons, and I have download a script from graphen tutorial. The scipt is very convenient to set up the graphene ribbons models, and it is just need to modify the parameters of the width and repetitions. Do you investigate the graphene by using ATK?

Title: Re: How to set up bilayer graphene model?
Post by: Anders Blom on May 29, 2009, 08:37

Yes, we sure do use ATK for the simulations :)

I guess some care has to be taken when setting up a bilayer structure, when it comes to the edge termination. It's probably a good idea to see how others have tackled this (e.g. APL 92, 223106 (2008) (http://dx.doi.org/10.1063/1.2938058)).